diff --git a/envir/AUTHORS b/envir/AUTHORS new file mode 100644 index 0000000..2c0d60a --- /dev/null +++ b/envir/AUTHORS @@ -0,0 +1,3 @@ +Current developers: + +Evgeniy Alekseev aka arcanis diff --git a/envir/CMakeLists.txt b/envir/CMakeLists.txt new file mode 100644 index 0000000..9a76923 --- /dev/null +++ b/envir/CMakeLists.txt @@ -0,0 +1,31 @@ +cmake_minimum_required (VERSION 2.8) + +cmake_policy(SET CMP0011 NEW) +cmake_policy(SET CMP0003 OLD) + +# set project name +set (PROJECT envir) +# set additional cmake file +include (${PROJECT}.cmake) + + +# additional options +OPTION (WITH_DEBUG_MODE "Build with debug mode" OFF) +OPTION (ADD_INCLUDE "Add include files" OFF) + +# set libraries +set (LIBRARIES) + foreach (LIBRARY ${LIBRARIES}) + find_library ("${LIBRARY}_FOUND" ${LIBRARY}) + message (STATUS "Check the ${LIBRARY} is installed: " ${${LIBRARY}_FOUND}) + if ("${${LIBRARY}_FOUND}" STREQUAL "${LIBRARY}_FOUND-NOTFOUND") + message (STATUS "Adding library sources") + add_subdirectory (../${LIBRARY} lib/${LIBRARY}) + endif () + endforeach () + +# additional targets +set (TARGETS "") +set (HEADERS "") + +add_subdirectory (src) \ No newline at end of file diff --git a/envir/COPYING b/envir/COPYING new file mode 100644 index 0000000..eb47f5d --- /dev/null +++ b/envir/COPYING @@ -0,0 +1,341 @@ + GNU GENERAL PUBLIC LICENSE + Version 2, June 1991 + + Copyright (C) 1989, 1991 Free Software Foundation, Inc. + 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA + + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + Preamble + + The licenses for most software are designed to take away your +freedom to share and change it. By contrast, the GNU General Public +License is intended to guarantee your freedom to share and change free +software--to make sure the software is free for all its users. This +General Public License applies to most of the Free Software +Foundation's software and to any other program whose authors commit to +using it. (Some other Free Software Foundation software is covered by +the GNU Library General Public License instead.) You can apply it to +your programs, too. + + When we speak of free software, we are referring to freedom, not +price. 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You may copy and distribute verbatim copies of the Program's +source code as you receive it, in any medium, provided that you +conspicuously and appropriately publish on each copy an appropriate +copyright notice and disclaimer of warranty; keep intact all the +notices that refer to this License and to the absence of any warranty; +and give any other recipients of the Program a copy of this License +along with the Program. + +You may charge a fee for the physical act of transferring a copy, and +you may at your option offer warranty protection in exchange for a fee. + + 2. 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It is safest +to attach them to the start of each source file to most effectively +convey the exclusion of warranty; and each file should have at least +the "copyright" line and a pointer to where the full notice is found. + + + Copyright (C) 19yy + + This program is free software; you can redistribute it and/or modify + it under the terms of the GNU General Public License as published by + the Free Software Foundation; either version 2 of the License, or + (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with this program; if not, write to the Free Software + Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA + + +Also add information on how to contact you by electronic and paper mail. + +If the program is interactive, make it output a short notice like this +when it starts in an interactive mode: + + Gnomovision version 69, Copyright (C) 19yy name of author + Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'. + This is free software, and you are welcome to redistribute it + under certain conditions; type `show c' for details. + +The hypothetical commands `show w' and `show c' should show the appropriate +parts of the General Public License. Of course, the commands you use may +be called something other than `show w' and `show c'; they could even be +mouse-clicks or menu items--whatever suits your program. + +You should also get your employer (if you work as a programmer) or your +school, if any, to sign a "copyright disclaimer" for the program, if +necessary. Here is a sample; alter the names: + + Yoyodyne, Inc., hereby disclaims all copyright interest in the program + `Gnomovision' (which makes passes at compilers) written by James Hacker. + + , 1 April 1989 + Ty Coon, President of Vice + +This General Public License does not permit incorporating your program into +proprietary programs. If your program is a subroutine library, you may +consider it more useful to permit linking proprietary applications with the +library. If this is what you want to do, use the GNU Library General +Public License instead of this License. diff --git a/envir/INSTALL b/envir/INSTALL new file mode 100644 index 0000000..cbd6143 --- /dev/null +++ b/envir/INSTALL @@ -0,0 +1,14 @@ +CMakeFlags: + -DCMAKE_INSTALL_PREFIX= - install prefix (default is '/usr/local') + -DADD_INCLUDE=1 - install include files (default is disable) + -DWITH_DEBUG_MODE=1 - compile with flag '-g' (default is disable) + +Install for Linux: + mkdir build && cd build + cmake -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=Release ../ + make + make install +Install for Windows: + create project file using 'cmake' + compile project +You may also download compiled executable file for Win_x86. diff --git a/envir/README b/envir/README new file mode 100644 index 0000000..922317a --- /dev/null +++ b/envir/README @@ -0,0 +1,16 @@ +envir - program for search environment for chosen molecule by geometric criterion +Version: 1.0.1 +License: GPL + +Usage: + envir -i FILENAME -c X,Y,Z -o FILEMANE [ -n NUM_OF_MOLECULE ] [ -r RADIUS ] [ -l LOGFILE] [ -q ] [ -h ] + +Parametrs: + -i - input file with coordinates + -c - cell size (float), A + -o - output file with coordinates + -n - number of molecule for search (integer). Default is 1 + -r - radius of environment (float). Default is 6.0 + -l - log enable + -q - quiet enable + -h - show this help and exit diff --git a/envir/envir.c b/envir/envir.c deleted file mode 100644 index 85889c6..0000000 --- a/envir/envir.c +++ /dev/null @@ -1,219 +0,0 @@ -/* envir - * Version: 1.0 - * License: GPL - * Author: Evgeniy Alexeev aka arcanis - * Email: esalexeev@gmail.com - * - * 'envir' is a program for search environment for chosen molecule by geometric - * criterion - * - * Usage: - * envir -i FILENAME -o FILEMANE [ -n NUM_OF_MOLECULE ] [ -r RADIUS ] [ -h ] - * - * Compile: - * gcc envir.c -o envir -lm - * Dependence: - * * gcc - * * libs: stdio.h, stdlib.h, string.h, math.h - */ - -#include -#include -#include -#include - - -char atom_type[5000][30][2]; -double centr_coord[5000][3], coord[5000][30][3], rad; -int at_in_mol[5000], mol, needed_mol[50], num_of_mol; -/* at_in_mol - number of atoms in molecules - * atom_type - massive of atom names - * centr_coord - coordinates of molecule mass center - * coord - coordinates of atoms - * mol - number of molecule in system - * needed_mol - massive of mulecules found - * num_of_mol - number of molecule for search - * rad - geometric criterion - */ - - -void printing(char output_file[]) -{ - int cur_mol=0, i, j=1; - FILE *out; - - out = fopen (output_file, "w+"); - while (needed_mol[cur_mol] != 10000) - { - for (i=0; i + +// #include "messages.h" + + +int error_checking (const float *cell, const char *input, const char *output) +{ + if ((cell[0] == 0.0) || (cell[1] == 0.0) || (cell[2] == 0.0)) + return 11; + if (input[0] == '#') + return 12; + if (output[0] == '#') + return 13; + + return 0; +} + + +int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log, + const int mode, const char *str) +{ + if ((quiet != 1) && (std_output != stderr)) + message (0, mode, str, std_output); + if (log == 1) + message (1, mode, str, f_log); + + return 0; +} + + +int set_defaults (float *cell, char *input, int *log, int *num_of_mol, char *output, + int *quiet, float *rad) +{ + int i; + + for (i=0; i<3; i++) + cell[i] = 0.0; + input[0] = '#'; + *log = 0; + *num_of_mol = 1; + output[0] = '#'; + *quiet = 0; + *rad = 6.0; + + return 0; +} \ No newline at end of file diff --git a/envir/src/coords.c b/envir/src/coords.c new file mode 100644 index 0000000..cc8a170 --- /dev/null +++ b/envir/src/coords.c @@ -0,0 +1,313 @@ +/* Library for reading coordinates from input file + * + * Usage: + * reading_coords (mode, filename, type_interaction, labels, + * cell, &number_of_molecules, &number_of_atoms, true_label_molecule, + * label_molecule, type_atoms, coords, char_type_atoms) + */ + +#include +#include + + +int reading_coords (const int mode, const char *filename, const int type_inter, + const int *label_atom, const float *cell, int *num_mol, + int *num_atoms, int *true_label_mol, int *label_mol, + int *type_atoms, float *coords, char *ch_type_atoms) +/* filename - name of file with coordinates + * type_inter - type interaction (number of molecules for interaction) + * label_atom - types of atom for interaction + * cell - cell dimension + * num_mol - number of molecules for writing coordinates + * num_atoms - number of atoms for writing coordinates + * true_label_mol - massive of true numbers of molecule for atoms + * label_mol - massive of numbers of molecule for atoms + * type_atoms - massive of atom types for atoms + * coords - massive of coordinates + * ch_type_atoms - massive of char types for atoms + */ +{ + char at_symb[32], file_string[256]; + int atoms, cur_at_num, cur_at_type, cur_mol, i, j, tr_num_atoms, ref_mol, x, y; + float cur_coords[3], *not_tr_coords, ref[3]; + FILE *inp; +/* cur_*, at_symb - temp variables + * file_string - temp string variable + * atoms - total number of atoms in system + * tr_num_atoms - number of translated atoms for writing coordinates (m.b. 8*num_atoms) + * ref_mol - number of molecule for reference + * not_tr_coords - not translated coordinates + * ref - coordinates of reference molecule + * inp - file with input data + */ + + *num_atoms = 0; + *num_mol = 0; + +// Reading file + inp = fopen (filename, "r"); + if (inp == NULL) + return 1; + + ref_mol = -1; + fscanf (inp, "%i", &atoms); + not_tr_coords = (float *) malloc (3 * atoms * sizeof (float)); + fgets (file_string, 256, inp); + for (i=0; i= 0.0) +// if xyz >= 0.0 A + { + for (j=0; j<3; j++) + if (j == x) + coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] - cell[j]; + else + coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j]; + + label_mol[tr_num_atoms] = label_mol[i]; + type_atoms[tr_num_atoms] = type_atoms[i]; + tr_num_atoms++; + } + else +// if xyz < 0.0 A + { + for (j=0; j<3; j++) + if (j == x) + coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] + cell[j]; + else + coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j]; + + label_mol[tr_num_atoms] = label_mol[i]; + type_atoms[tr_num_atoms] = type_atoms[i]; + tr_num_atoms++; + } + } + + for (x=0; x<3; x++) + { + for (y=x+1; y<3; y++) + { + if ((ref[x] >= 0.0) && (ref[y] >= 0.0)) +// if xyz and xyz >= 0.0 A + { + for (j=0; j<3; j++) + if ((j == x) || (j == y)) + coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] - cell[j]; + else + coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j]; + + label_mol[tr_num_atoms] = label_mol[i]; + type_atoms[tr_num_atoms] = type_atoms[i]; + tr_num_atoms++; + } + + if ((ref[x] < 0.0) && (ref[y] < 0.0)) +// if xyz and xyz < 0.0 A + { + for (j=0; j<3; j++) + if ((j == x) || (j == y)) + coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] + cell[j]; + else + coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j]; + + label_mol[tr_num_atoms] = label_mol[i]; + type_atoms[tr_num_atoms] = type_atoms[i]; + tr_num_atoms++; + } + } + + for (y=0; y<3; y++) + if ((ref[x] < 0.0) && (ref[y] >= 0.0)) +// if xyz OR xyz >= 0.0 + { + for (j=0; j<3; j++) + { + if (j == x) + coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] + cell[j]; + if (j == y) + coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] - cell[j]; + if ((j != x) && (j != y)) + coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j]; + } + + label_mol[tr_num_atoms] = label_mol[i]; + type_atoms[tr_num_atoms] = type_atoms[i]; + tr_num_atoms++; + } + } + + if ((ref[0] >= 0.0) && (ref[1] >= 0.0) && (ref[2] >= 0.0)) +// if x and y and z >= 0.0 A + { + coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0]; + coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] - cell[1]; + coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] - cell[2]; + + label_mol[tr_num_atoms] = label_mol[i]; + type_atoms[tr_num_atoms] = type_atoms[i]; + tr_num_atoms++; + } + + if ((ref[0] >= 0.0) && (ref[1] >= 0.0) && (ref[2] < 0.0)) +// if x and y >= 0.0 A and z < 0.0 A + { + coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0]; + coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] - cell[1]; + coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] + cell[2]; + + label_mol[tr_num_atoms] = label_mol[i]; + type_atoms[tr_num_atoms] = type_atoms[i]; + tr_num_atoms++; + } + + if ((ref[0] >= 0.0) && (ref[1] < 0.0) && (ref[2] >= 0.0)) +// if x and z >= 0.0 A and y < 0.0 A + { + coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0]; + coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] + cell[1]; + coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] - cell[2]; + + label_mol[tr_num_atoms] = label_mol[i]; + type_atoms[tr_num_atoms] = type_atoms[i]; + tr_num_atoms++; + } + + if ((ref[0] < 0.0) && (ref[1] >= 0.0) && (ref[2] >= 0.0)) +// if y and z >= 0.0 A and x < 0.0 A + { + coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0]; + coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] - cell[1]; + coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] - cell[2]; + + label_mol[tr_num_atoms] = label_mol[i]; + type_atoms[tr_num_atoms] = type_atoms[i]; + tr_num_atoms++; + } + + if ((ref[0] < 0.0) && (ref[1] < 0.0) && (ref[2] >= 0.0)) +// if x and y < 0.0 A and z >= 0.0 A + { + coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0]; + coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] + cell[1]; + coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] - cell[2]; + + label_mol[tr_num_atoms] = label_mol[i]; + type_atoms[tr_num_atoms] = type_atoms[i]; + tr_num_atoms++; + } + + if ((ref[0] < 0.0) && (ref[1] >= 0.0) && (ref[2] < 0.0)) +// if x and z < 0.0 A and y >= 0.0 A + { + coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0]; + coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] - cell[1]; + coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] + cell[2]; + + label_mol[tr_num_atoms] = label_mol[i]; + type_atoms[tr_num_atoms] = type_atoms[i]; + tr_num_atoms++; + } + + if ((ref[0] >= 0.0) && (ref[1] < 0.0) && (ref[2] < 0.0)) +// if x >= 0.0 A and y and z < 0.0 A + { + coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0]; + coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] + cell[1]; + coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] + cell[2]; + + label_mol[tr_num_atoms] = label_mol[i]; + type_atoms[tr_num_atoms] = type_atoms[i]; + tr_num_atoms++; + } + + if ((ref[0] < 0.0) && (ref[1] < 0.0) && (ref[2] < 0.0)) +// if x and y and z < 0.0 A + { + coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0]; + coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] + cell[1]; + coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] + cell[2]; + + label_mol[tr_num_atoms] = label_mol[i]; + type_atoms[tr_num_atoms] = type_atoms[i]; + tr_num_atoms++; + } + } + +// free memory + free (not_tr_coords); + + return 0; +} \ No newline at end of file diff --git a/envir/src/envir_search.c b/envir/src/envir_search.c new file mode 100644 index 0000000..e60051e --- /dev/null +++ b/envir/src/envir_search.c @@ -0,0 +1,40 @@ +/* Library for search environment + * + * Usage: + * search_envir (number_of_molecule, num_mol, centr_coords, rad, needed_mol, + * &num_needed_mol) + */ + +#include + + +int search_envir (const int num_of_mol, const int num_mol, const float *centr_coords, + const double rad, int *needed_mol, int *num_needed_mol) +/* num_of_mol - number of molecule for search + * num_mol - number of molecules for writing coordinates + * centr_coords - massive of centered coordinates + * rad - criterion + * needed_mol - massive of needed molecules + * num_needed_mol - number of needed molecules + */ +{ + float r; + int i; +/* r - radius + */ + *num_needed_mol = 0; + + for (i=0; i<8*num_mol; i++) + { + r = sqrt (pow ((centr_coords[3*i+0]-centr_coords[3*8*(num_of_mol-1)+0]), 2) + + pow ((centr_coords[3*i+1]-centr_coords[3*8*(num_of_mol-1)+1]), 2) + + pow ((centr_coords[3*i+2]-centr_coords[3*8*(num_of_mol-1)+2]), 2)); + if (r < rad) + { + needed_mol[*num_needed_mol] = i; + *num_needed_mol = *num_needed_mol + 1; + } + } + + return 0; +} \ No newline at end of file diff --git a/envir/src/main.c b/envir/src/main.c new file mode 100644 index 0000000..b3730c2 --- /dev/null +++ b/envir/src/main.c @@ -0,0 +1,220 @@ +#include +#include +#include +#include + +// #include "add_main.h" +// #include "coords.h" +// #include "envir_search.h" +// #include "messages.h" +// #include "print_struct.h" +// #include "set_center.h" + + +int main(int argc, char *argv[]) +{ + char tmp_str[2048]; + int error, i, j, *tmp_int; + FILE *f_inp, *f_log; + + char *ch_type_atoms, input[256], logfile[256], output[256]; + float cell[3], *centr_coords, *coords, rad; + int *label_mol, log, num_atoms, num_mol, num_needed_mol, num_of_mol, + *needed_mol, quiet, *true_label_mol; +/* ch_type_atoms - massive of char types for atoms + * input - input file name + * logfile - log file name + * output - output file name + * + * cell - cell dimension + * centr_coords - massive of coordinates of center molecules + * coords - massive of coordinates + * rad - criterion + * + * label_mol - massive of numbers of molecule for atoms + * log - status of log-mode + * num_atoms - number of atoms for writing coordinates + * num_mol - number of molecules for writing coordinates + * num_needed_mol - number of needed molecules + * num_of_mol - number of molecule for search + * needed_mol - massive of needed molecules + * quiet - status of quiet-mode + * true_label_mol - massive of true numbers of molecule for atoms + */ + + set_defaults (cell, input, &log, &num_of_mol, output, &quiet, &rad); + + for (i=1; i +#include + + +int message (const int log, const int mode, const char *text, FILE *output) +/* mode - number of message + * text - additional text + */ +{ + char out[4096]; + + if (log == 1) + { + char time_str[256]; + time_t t = time (NULL); + struct tm* aTm = localtime (&t); + sprintf (time_str, "[%04d-%02d-%02d %02d:%02d:%02d] [%2i]: ", aTm->tm_year+1900, + aTm->tm_mon+1, aTm->tm_mday, aTm->tm_hour, aTm->tm_min, aTm->tm_sec, mode); + fputs (time_str, output); + } + + switch (mode) + { + case 0: + sprintf (out, "Starting program: '%s'\n", text); + break; + case 1: + sprintf (out, "Checking errors\n"); + break; + case 2: + sprintf (out, "Errors are not detected\n"); + break; + case 3: + sprintf (out, "Initialization of variables from file '%s'\n", text); + break; + case 4: + break; + case 5: + sprintf (out, "Initial parametrs: \n%s", text); + break; + case 6: + sprintf (out, "Processing\n"); + break; + case 7: + sprintf (out, "Open file: '%s'\n", text); + break; + case 8: + sprintf (out, "%s", text); + break; + case 9: + sprintf (out, "%6cSize of variables was changed successfully\n", ' '); + break; + case 10: + sprintf (out, "%6cConnectivity matrix was created successfully\n", ' '); + break; + case 11: + sprintf (out, "%6cConnectivity matrix was processed successfully\n", ' '); + break; + case 12: + sprintf (out, "%6cResult was printed to file '%s' successfully\n", ' ', text); + break; + case 13: + sprintf (out, "End of processing\n"); + break; + case 14: + sprintf (out, "Printing summary statistic to file '%s'\n", text); + break; + case 15: + sprintf (out, "Free memory\n"); + break; + case 16: + sprintf (out, "Exiting without errors\n"); + break; + case 17: + sprintf (out, "Something wrong!\nSee '%s -h' for more details\n", text); + break; + case 18: + sprintf (out, "File '%s' not found\nError\n", text); + break; + case 19: + sprintf (out, "Memory error\n"); + break; + case 20: + sprintf (out, "%6cCenter of molecules was set successfully\n", ' '); + break; + case 21: + sprintf (out, "%6cEnvironment was selected successfully\n", ' '); + break; + } + + fputs (out, output); + return 0; +} \ No newline at end of file diff --git a/envir/src/oct-clb.150 b/envir/src/oct-clb.150 new file mode 100755 index 0000000..ee624fd --- /dev/null +++ b/envir/src/oct-clb.150 @@ -0,0 +1,3376 @@ + 3375 + 1 CL -2.664200 11.890000 -17.524600 5 1 + 2 CA -0.916900 12.007900 -17.545000 2 1 + 3 CA -0.265100 12.628300 -16.449300 2 1 + 4 CA 1.141500 12.678900 -16.436600 2 1 + 5 CA 1.864800 12.184100 -17.521400 2 1 + 6 CA 1.221700 11.648400 -18.662800 2 1 + 7 CA -0.190900 11.513800 -18.639600 2 1 + 8 HC -0.935700 12.994500 -15.629200 3 1 + 9 HC 1.720000 13.105900 -15.622200 3 1 + 10 HC 2.953800 12.258500 -17.470900 3 1 + 11 HC 1.854300 11.342600 -19.523100 3 1 + 12 HC -0.575000 11.043700 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236 + 3181 HC -11.798600 0.604400 -14.735900 3 236 + 3182 HC -11.980100 1.811300 -13.509500 3 236 + 3183 HC -11.572800 1.444100 -17.078700 3 236 + 3184 HC -11.991400 3.156900 -18.853400 3 236 + 3185 HC -13.178000 5.238200 -18.214400 3 236 + 3186 HC -14.142600 5.573000 -15.943600 3 236 + 3187 CL 1.097010 -11.026900 9.208960 5 237 + 3188 CA 0.548541 -9.442600 8.711040 2 237 + 3189 CA 0.258663 -8.442600 9.700540 2 237 + 3190 CA -0.282167 -7.157100 9.329650 2 237 + 3191 CA -0.552218 -6.897300 7.959660 2 237 + 3192 CA -0.270981 -7.892700 7.058020 2 237 + 3193 CA 0.255275 -9.127000 7.431890 2 237 + 3194 HC 0.434184 -8.692800 10.715600 3 237 + 3195 HC -0.531403 -6.316400 10.009700 3 237 + 3196 HC -0.964419 -6.029400 7.598040 3 237 + 3197 HC -0.532865 -7.852800 6.023550 3 237 + 3198 HC 0.452391 -9.824800 6.695430 3 237 + 3199 CL 1.430300 -12.763100 -4.153600 1 238 + 3200 CT 4.420000 -12.964100 -3.365800 4 238 + 3201 CA 3.811200 -11.588500 -3.400900 2 238 + 3202 CA 4.553200 -10.453700 -3.143300 2 238 + 3203 CA 3.951500 -9.170700 -3.203400 2 238 + 3204 CA 2.563200 -9.082800 -3.504700 2 238 + 3205 CA 1.820800 -10.235700 -3.780000 2 238 + 3206 CA 2.409900 -11.459600 -3.728900 2 238 + 3207 HC 5.446600 -12.986600 -3.076200 3 238 + 3208 HC 3.968200 -13.582200 -2.565500 3 238 + 3209 HC 4.471300 -13.629100 -4.261400 3 238 + 3210 HC 5.583500 -10.661100 -2.930400 3 238 + 3211 HC 4.477300 -8.278100 -3.031400 3 238 + 3212 HC 2.119100 -8.100600 -3.624300 3 238 + 3213 HC 0.746600 -10.161600 -4.007600 3 238 + 3214 CL -16.082900 14.952700 13.099700 5 239 + 3215 CA -14.564100 14.097700 13.265700 2 239 + 3216 CA -14.370900 12.990300 12.418000 2 239 + 3217 CA -13.207600 12.251300 12.610500 2 239 + 3218 CA -12.234300 12.628700 13.555700 2 239 + 3219 CA -12.412600 13.717800 14.369200 2 239 + 3220 CA -13.589100 14.469900 14.258300 2 239 + 3221 HC -15.116600 12.771800 11.633300 3 239 + 3222 HC -13.005600 11.320300 11.972400 3 239 + 3223 HC -11.395500 12.020000 13.616700 3 239 + 3224 HC -11.662700 14.003800 15.088500 3 239 + 3225 HC -13.714000 15.318900 14.906900 3 239 + 3226 CL -4.563200 -4.853700 -3.904800 1 240 + 3227 CT -1.842600 -5.863100 -4.762500 4 240 + 3228 CA -2.097800 -5.831900 -3.226900 2 240 + 3229 CA -1.093600 -6.229000 -2.369400 2 240 + 3230 CA -1.304400 -6.204200 -0.976600 2 240 + 3231 CA -2.555900 -5.785600 -0.466000 2 240 + 3232 CA -3.612500 -5.350700 -1.343500 2 240 + 3233 CA -3.362600 -5.394300 -2.722400 2 240 + 3234 HC -0.937700 -6.285900 -5.090800 3 240 + 3235 HC -2.685100 -6.331400 -5.296900 3 240 + 3236 HC -1.782600 -4.849900 -5.149100 3 240 + 3237 HC -0.104900 -6.560500 -2.769000 3 240 + 3238 HC -0.502700 -6.534200 -0.268100 3 240 + 3239 HC -2.727400 -5.802000 0.590300 3 240 + 3240 HC -4.550800 -5.054400 -0.816300 3 240 + 3241 CL 5.323960 -14.875900 -10.809800 5 241 + 3242 CA 3.671520 -14.343000 -10.767200 2 241 + 3243 CA 3.202700 -13.561900 -11.843900 2 241 + 3244 CA 1.898540 -13.060800 -11.694100 2 241 + 3245 CA 1.124240 -13.259500 -10.581700 2 241 + 3246 CA 1.603770 -14.013800 -9.506400 2 241 + 3247 CA 2.923730 -14.557400 -9.591800 2 241 + 3248 HC 3.807070 -13.299800 -12.724700 3 241 + 3249 HC 1.541090 -12.501300 -12.463100 3 241 + 3250 HC 0.108099 -12.831000 -10.486800 3 241 + 3251 HC 1.048270 -14.198600 -8.589000 3 241 + 3252 HC 3.357380 -15.130400 -8.812700 3 241 + 3253 CL -2.664210 -4.192500 10.741700 1 242 + 3254 CT -4.855620 -6.424400 10.214100 4 242 + 3255 CA -3.724550 -6.680000 11.180000 2 242 + 3256 CA -3.767060 -7.975700 11.812700 2 242 + 3257 CA -2.745640 -8.355700 12.694700 2 242 + 3258 CA -1.715370 -7.421400 13.005900 2 242 + 3259 CA -1.699430 -6.139500 12.434600 2 242 + 3260 CA -2.703900 -5.767300 11.504000 2 242 + 3261 HC -5.440920 -7.220800 9.655440 3 242 + 3262 HC -5.793670 -5.969800 10.643200 3 242 + 3263 HC -4.478890 -5.828100 9.379360 3 242 + 3264 HC -4.598800 -8.738400 11.630700 3 242 + 3265 HC -2.699330 -9.373800 13.125800 3 242 + 3266 HC -0.915955 -7.676600 13.685500 3 242 + 3267 HC -0.934917 -5.432600 12.655100 3 242 + 3268 CL -17.656600 15.903100 4.051220 5 243 + 3269 CA -18.318400 14.525500 4.829580 2 243 + 3270 CA -19.635200 14.137000 4.493820 2 243 + 3271 CA -20.268600 13.058000 5.126680 2 243 + 3272 CA -19.583900 12.294700 6.083270 2 243 + 3273 CA -18.248000 12.668500 6.423740 2 243 + 3274 CA -17.606200 13.782900 5.855680 2 243 + 3275 HC -20.181600 14.673100 3.737010 3 243 + 3276 HC -21.276500 12.710300 4.854820 3 243 + 3277 HC -20.116000 11.514200 6.534170 3 243 + 3278 HC -17.729200 12.076800 7.180260 3 243 + 3279 HC -16.582500 14.153100 6.039120 3 243 + 3280 CL -15.521400 -9.855300 -11.665400 1 244 + 3281 CT -15.401500 -12.688900 -13.278300 4 244 + 3282 CA -15.290600 -11.365200 -14.019500 2 244 + 3283 CA -15.201800 -11.360400 -15.463900 2 244 + 3284 CA -15.131800 -10.159400 -16.197000 2 244 + 3285 CA -15.189800 -8.899200 -15.539000 2 244 + 3286 CA -15.312600 -8.841600 -14.111400 2 244 + 3287 CA -15.348800 -10.052400 -13.348100 2 244 + 3288 HC -15.258900 -13.620800 -13.842700 3 244 + 3289 HC -14.681800 -12.840100 -12.439300 3 244 + 3290 HC -16.370600 -12.781500 -12.736600 3 244 + 3291 HC -15.171900 -12.293200 -16.038500 3 244 + 3292 HC -14.982300 -10.188500 -17.315700 3 244 + 3293 HC -15.124300 -8.017900 -16.179800 3 244 + 3294 HC -15.394300 -7.811700 -13.687000 3 244 + 3295 CL -0.197600 16.140600 15.987200 5 245 + 3296 CA 0.058400 14.709500 15.019900 2 245 + 3297 CA 1.333900 14.371700 14.506600 2 245 + 3298 CA 1.459600 13.183800 13.693200 2 245 + 3299 CA 0.299200 12.406800 13.497700 2 245 + 3300 CA -0.934400 12.739900 14.022300 2 245 + 3301 CA -1.071200 13.886100 14.776000 2 245 + 3302 HC 2.313200 14.898700 14.556600 3 245 + 3303 HC 2.279700 12.762600 13.205300 3 245 + 3304 HC 0.471000 11.493000 12.884300 3 245 + 3305 HC -1.820400 12.205500 13.843500 3 245 + 3306 HC -2.020400 14.173700 15.166900 3 245 + 3307 CL -5.587000 4.599370 0.009561 1 246 + 3308 CT -6.456100 3.682340 2.970870 4 246 + 3309 CA -4.976300 3.669840 2.568900 2 246 + 3310 CA -4.021500 3.432050 3.555760 2 246 + 3311 CA -2.631000 3.295970 3.197370 2 246 + 3312 CA -2.187700 3.440840 1.858900 2 246 + 3313 CA -3.146500 3.820970 0.836703 2 246 + 3314 CA -4.521900 3.962020 1.199760 2 246 + 3315 HC -6.659700 3.488870 4.069960 3 246 + 3316 HC -7.058400 4.562750 2.795400 3 246 + 3317 HC -7.069900 2.975060 2.491970 3 246 + 3318 HC -4.381700 3.277040 4.585220 3 246 + 3319 HC -1.937600 3.101380 3.956320 3 246 + 3320 HC -1.099300 3.297540 1.551100 3 246 + 3321 HC -2.876700 3.973620 -0.161970 3 246 + 3322 CL 6.124260 11.457600 6.405930 5 247 + 3323 CA 7.678010 11.194500 5.575240 2 247 + 3324 CA 8.313090 12.196400 4.809430 2 247 + 3325 CA 9.534350 11.962100 4.092620 2 247 + 3326 CA 10.163800 10.742100 4.196350 2 247 + 3327 CA 9.534400 9.708300 4.973250 2 247 + 3328 CA 8.286120 9.903810 5.625160 2 247 + 3329 HC 7.870610 13.272200 4.631490 3 247 + 3330 HC 10.015400 12.696100 3.509370 3 247 + 3331 HC 11.105400 10.513400 3.671680 3 247 + 3332 HC 10.008500 8.780350 5.047370 3 247 + 3333 HC 7.780110 9.103810 6.182660 3 247 + 3334 CL 13.215400 -16.500500 -9.744800 1 248 + 3335 CT 13.182700 -19.680900 -9.197000 4 248 + 3336 CA 14.529100 -19.008400 -9.286700 2 248 + 3337 CA 15.694000 -19.814600 -9.114900 2 248 + 3338 CA 16.998100 -19.237300 -9.111300 2 248 + 3339 CA 17.123000 -17.831300 -9.387200 2 248 + 3340 CA 15.934800 -17.000800 -9.569600 2 248 + 3341 CA 14.634800 -17.608300 -9.503900 2 248 + 3342 HC 12.645200 -19.637800 -8.245900 3 248 + 3343 HC 12.421800 -19.482500 -9.944800 3 248 + 3344 HC 13.162600 -20.781100 -9.317500 3 248 + 3345 HC 15.539100 -20.894000 -8.950600 3 248 + 3346 HC 17.931000 -19.859900 -8.920000 3 248 + 3347 HC 18.100400 -17.302700 -9.411500 3 248 + 3348 HC 16.098900 -15.922200 -9.703000 3 248 + 3349 CL -13.311100 -2.583100 -13.624600 5 249 + 3350 CA -11.780800 -2.353400 -14.475900 2 249 + 3351 CA -11.698000 -1.738700 -15.741000 2 249 + 3352 CA -10.386500 -1.571400 -16.375200 2 249 + 3353 CA -9.254500 -2.031600 -15.657800 2 249 + 3354 CA -9.367000 -2.608600 -14.435000 2 249 + 3355 CA -10.612400 -2.813100 -13.819900 2 249 + 3356 HC -12.600000 -1.362000 -16.274300 3 249 + 3357 HC -10.357100 -1.075700 -17.287200 3 249 + 3358 HC -8.294900 -1.897400 -16.139400 3 249 + 3359 HC -8.508200 -2.959600 -13.876400 3 249 + 3360 HC -10.751900 -3.325200 -12.809900 3 249 + 3361 CL -14.233100 9.485970 -6.549600 1 250 + 3362 CT -16.055200 11.500100 -8.300700 4 250 + 3363 CA -16.404900 11.203200 -6.795000 2 250 + 3364 CA -17.621300 11.795400 -6.320900 2 250 + 3365 CA -18.080100 11.576100 -5.048900 2 250 + 3366 CA -17.370300 10.703800 -4.155200 2 250 + 3367 CA -16.111500 10.128200 -4.627400 2 250 + 3368 CA -15.640300 10.345800 -5.935300 2 250 + 3369 HC -16.105000 10.708900 -9.097800 3 250 + 3370 HC -16.656900 12.404600 -8.736500 3 250 + 3371 HC -14.984700 11.839500 -8.467400 3 250 + 3372 HC -18.195400 12.490300 -6.898100 3 250 + 3373 HC -19.021500 12.058500 -4.724700 3 250 + 3374 HC -17.743500 10.564900 -3.162900 3 250 + 3375 HC -15.596700 9.482590 -3.925400 3 250 diff --git a/envir/src/print_struct.c b/envir/src/print_struct.c new file mode 100644 index 0000000..c1e6487 --- /dev/null +++ b/envir/src/print_struct.c @@ -0,0 +1,58 @@ +/* Library for printing structure to pdb file + * + * Usage: + * print_structure (output, num_needed_mol, needed_mol, num_atoms, + * label_mol, char_type_atoms, coords) + */ + +#include + + +int print_structure (const char *output, const int num_needed_mol, const int *needed_mol, + const int num_atoms, const int *label_mol, const char *ch_type_atoms, + const float *coords) +/* output - output file name + * num_needed_mol - number of needed molecules + * needed_mol - massive of needed molecules + * num_atoms - number of atoms + * label_mol - massive of numbers of molecule for atoms + * ch_type_atoms - massive of char types for atoms + * coords - massive of coordinates + */ +{ + int cur_atom, cur_atom_num, cur_mol, i, j; + FILE *f_out; +/* cur_atom - current atom + * cur_atom_num - true atom number + * cur_mol - current molecule + */ + + cur_atom = 1; + f_out = fopen (output, "w"); + + for (i=0; i -#include // #include "messages.h" @@ -70,7 +69,7 @@ int printing_head (const char *output, const int log, const int quiet, int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log, const int mode, const char *str) { - if (quiet != 1) + if ((quiet != 1) && (std_output != stderr)) message (0, mode, str, std_output); if (log == 1) message (1, mode, str, f_log); diff --git a/statgen/src/coords.c b/statgen/src/coords.c index aac12ee..cc8a170 100644 --- a/statgen/src/coords.c +++ b/statgen/src/coords.c @@ -1,19 +1,19 @@ /* Library for reading coordinates from input file * * Usage: - * reading_coords (filename, type_interaction, labels, cell, - * &number_of_molecules, &number_of_atoms, true_label_molecule, label_molecule, - * type_atoms, coords) + * reading_coords (mode, filename, type_interaction, labels, + * cell, &number_of_molecules, &number_of_atoms, true_label_molecule, + * label_molecule, type_atoms, coords, char_type_atoms) */ #include #include -int reading_coords (const char *filename, const int type_inter, +int reading_coords (const int mode, const char *filename, const int type_inter, const int *label_atom, const float *cell, int *num_mol, int *num_atoms, int *true_label_mol, int *label_mol, - int *type_atoms, float *coords) + int *type_atoms, float *coords, char *ch_type_atoms) /* filename - name of file with coordinates * type_inter - type interaction (number of molecules for interaction) * label_atom - types of atom for interaction @@ -24,11 +24,12 @@ int reading_coords (const char *filename, const int type_inter, * label_mol - massive of numbers of molecule for atoms * type_atoms - massive of atom types for atoms * coords - massive of coordinates + * ch_type_atoms - massive of char types for atoms */ { char at_symb[32], file_string[256]; int atoms, cur_at_num, cur_at_type, cur_mol, i, j, tr_num_atoms, ref_mol, x, y; - float cur_coords[3], not_tr_coords[750000], ref[3]; + float cur_coords[3], *not_tr_coords, ref[3]; FILE *inp; /* cur_*, at_symb - temp variables * file_string - temp string variable @@ -50,6 +51,7 @@ int reading_coords (const char *filename, const int type_inter, ref_mol = -1; fscanf (inp, "%i", &atoms); + not_tr_coords = (float *) malloc (3 * atoms * sizeof (float)); fgets (file_string, 256, inp); for (i=0; i